2-(octylsulfanylmethyl)benzene-1,3-diol

C15H24O2S — CID 10659558

IUPAC2-(octylsulfanylmethyl)benzene-1,3-diol
SMILESCCCCCCCCSCc1c(O)cccc1O
InChIInChI=1S/C15H24O2S/c1-2-3-4-5-6-7-11-18-12-13-14(16)9-8-10-15(13)17/h8-10,16-17H,2-7,11-12H2,1H3
InChIKeySVPZOXSBGOILFB-UHFFFAOYSA-N
MW268.42 g/mol
LogP4.69
Rot. Bonds9

About 2-(octylsulfanylmethyl)benzene-1,3-diol

2-(octylsulfanylmethyl)benzene-1,3-diol (PubChem CID 10659558) has the molecular formula C15H24O2S and a molecular weight of 268.42 g/mol. Its IUPAC name is 2-(octylsulfanylmethyl)benzene-1,3-diol.

Molecular Properties

Compound Name2-(octylsulfanylmethyl)benzene-1,3-diol
PubChem CID10659558
Molecular FormulaC15H24O2S
Molecular Weight268.42 g/mol
Exact Mass268.15
IUPAC Name2-(octylsulfanylmethyl)benzene-1,3-diol
SMILESCCCCCCCCSCc1c(O)cccc1O
InChIInChI=1S/C15H24O2S/c1-2-3-4-5-6-7-11-18-12-13-14(16)9-8-10-15(13)17/h8-10,16-17H,2-7,11-12H2,1H3
InChIKeySVPZOXSBGOILFB-UHFFFAOYSA-N
XLogP4.69
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.42
LogP ≤ 54.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(octylsulfanylmethyl)benzene-1,3-diol?
The IUPAC name of 2-(octylsulfanylmethyl)benzene-1,3-diol (CID 10659558) is 2-(octylsulfanylmethyl)benzene-1,3-diol.
What is the SMILES notation for 2-(octylsulfanylmethyl)benzene-1,3-diol?
The canonical SMILES for 2-(octylsulfanylmethyl)benzene-1,3-diol is CCCCCCCCSCc1c(O)cccc1O.
What is the InChIKey of 2-(octylsulfanylmethyl)benzene-1,3-diol?
The InChIKey is SVPZOXSBGOILFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24O2S/c1-2-3-4-5-6-7-11-18-12-13-14(16)9-8-10-15(13)17/h8-10,16-17H,2-7,11-12H2,1H3.
What are the key properties of 2-(octylsulfanylmethyl)benzene-1,3-diol?
2-(octylsulfanylmethyl)benzene-1,3-diol has a molecular weight of 268.42 g/mol, XLogP of 4.69, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(octylsulfanylmethyl)benzene-1,3-diol is sourced from PubChem (CID 10659558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).